4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C14H19N3O3S3 — CID 100668931

IUPAC4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1
InChIInChI=1S/C14H19N3O3S3/c1-4-20-11-5-7-12(8-6-11)23(18,19)17-13-15-16-14(22-13)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,17)
InChIKeyNLAWQYUAFBHIQN-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.49
Rot. Bonds8

About 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 100668931) has the molecular formula C14H19N3O3S3 and a molecular weight of 373.53 g/mol. Its IUPAC name is 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID100668931
Molecular FormulaC14H19N3O3S3
Molecular Weight373.53 g/mol
Exact Mass373.06
IUPAC Name4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1
InChIInChI=1S/C14H19N3O3S3/c1-4-20-11-5-7-12(8-6-11)23(18,19)17-13-15-16-14(22-13)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,17)
InChIKeyNLAWQYUAFBHIQN-UHFFFAOYSA-N
XLogP3.49
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100763253
4-ethoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100727124
4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100654510
4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100574277
5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100590151
2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide
CID 100641233
4-ethoxy-N-(2-ethylsulfanylphenyl)benzenesulfonamide
CID 30396497
4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 750627
N-(4,6-dimethylpyrimidin-2-yl)-4-ethoxybenzenesulfonamide
CID 22202469
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-ethoxybenzenesulfonamide
CID 108783775
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30932888
2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283779

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 100668931) is 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1.
What is the InChIKey of 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is NLAWQYUAFBHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S3/c1-4-20-11-5-7-12(8-6-11)23(18,19)17-13-15-16-14(22-13)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,17).
What are the key properties of 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 373.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).